| SpectraBase Spectrum ID |
rZbEtK7zJ5 |
| Name |
Fumaric acid, hex-4-yn-3-yl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
238.120509056 u |
| Formula |
C13H18O4 |
| InChI |
InChI=1S/C13H18O4/c1-4-7-11(6-3)17-13(15)9-8-12(14)16-10-5-2/h8-9,11H,5-6,10H2,1-3H3/b9-8+ |
| InChIKey |
KBCSSNDWVYDSFF-CMDGGOBGSA-N |
| Molecular Weight |
238.283 g/mol |
| SMILES |
C(\C=C\C(OC(CC)C#CC)=O)(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973579 |
